4-chloro-N-(piperidin-4-yl)benzene-1-sulfonamide

• ChemBase ID: 265724
• Molecular Formular: C11H15ClN2O2S
• Molecular Mass: 274.767
• Monoisotopic Mass: 274.05427641
• SMILES: S(=O)(=O)(NC1CCNCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NC1CCNCC1
• InChI: InChI=1S/C11H15ClN2O2S/c12-9-1-3-11(4-2-9)17(15,16)14-10-5-7-13-8-6-10/h1-4,10,13-14H,5-8H2
• InChIKey: YXMIPZNANMYUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(piperidin-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(piperidin-4-yl)benzenesulfonamide
• Synonyms: 4-chloro-N-(piperidin-4-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD08059703
• PubChem SID: 164321634
• PubChem CID: 16791307

CALCULATED PROPERTIES

• Acid pKa: 9.50904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1653178
• LogD (pH = 7.4): -1.4236637
• Log P: 0.38638657
• Molar Refractivity: 68.0738 cm^3
• Polarizability: 27.515816 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%